(2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid

C12H12Cl2N2O5 — CID 104727737

IUPAC(2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid
SMILESCc1cc(Cl)c(NC(=O)N[C@H](CC(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C12H12Cl2N2O5/c1-5-2-7(14)8(3-6(5)13)15-12(21)16-9(11(19)20)4-10(17)18/h2-3,9H,4H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)/t9-/m1/s1
InChIKeySEWMQDYDIMSTQC-SECBINFHSA-N
MW335.14 g/mol
LogP2.35
Rot. Bonds5

About (2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid

(2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid (PubChem CID 104727737) has the molecular formula C12H12Cl2N2O5 and a molecular weight of 335.14 g/mol. Its IUPAC name is (2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid
PubChem CID104727737
Molecular FormulaC12H12Cl2N2O5
Molecular Weight335.14 g/mol
Exact Mass334.01
IUPAC Name(2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid
SMILESCc1cc(Cl)c(NC(=O)N[C@H](CC(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C12H12Cl2N2O5/c1-5-2-7(14)8(3-6(5)13)15-12(21)16-9(11(19)20)4-10(17)18/h2-3,9H,4H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)/t9-/m1/s1
InChIKeySEWMQDYDIMSTQC-SECBINFHSA-N
XLogP2.35
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104724725
(2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 107146519
(2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid
CID 107605873
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828915
3-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726951
2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085869
N-(2,5-dichloro-4-methylphenyl)acetamide
CID 112703957
5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 104727709
(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80756077
2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid
CID 104727934
4-amino-N-(2,5-dichloro-4-methylphenyl)-2-methylbutanamide
CID 104727116
(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
CID 104724709

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid?
The IUPAC name of (2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid (CID 104727737) is (2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid is Cc1cc(Cl)c(NC(=O)N[C@H](CC(=O)O)C(=O)O)cc1Cl.
What is the InChIKey of (2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid?
The InChIKey is SEWMQDYDIMSTQC-SECBINFHSA-N. The full InChI is InChI=1S/C12H12Cl2N2O5/c1-5-2-7(14)8(3-6(5)13)15-12(21)16-9(11(19)20)4-10(17)18/h2-3,9H,4H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid?
(2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid has a molecular weight of 335.14 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid is sourced from PubChem (CID 104727737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).